CHEBI:199304 - Saponaceolide I

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Saponaceolide I
ChEBI ID CHEBI:199304
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H48O8
Net Charge 0
Average Mass 560.728
Monoisotopic Mass 560.33492
InChI InChI=1S/C32H48O8/c1-20-8-10-24(28(3,4)26(20)25(38-21(2)33)18-23-13-17-36-27(23)34)11-9-22-12-14-32(37-19-22)30(7)15-16-31(35,40-32)29(5,6)39-30/h18,22,24-26,35H,1,8-17,19H2,2-7H3/t22-,24-,25-,26+,30-,31-,32-/m0/s1
InChIKey MMWUUCAFIJFPSU-ZNGWUWGRSA-N
SMILES O=C1OCCC1=C[C@H](OC(=O)C)[C@H]2C(=C)CC[C@H](C2(C)C)CC[C@@H]3CO[C@]4(O[C@]5(O)C(C)(C)O[C@]4(CC5)C)CC3
Metabolite of Species Details
Tricholoma terreum (NCBI:txid76328) See: PubMed
ChEBI Ontology
Outgoing Saponaceolide I (CHEBI:199304) is a ketal (CHEBI:59777)
IUPAC Name
[(1S)-1-[(1S,3R)-3-[2-[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
Manual Xref Database
78440773 ChemSpider
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